6-anilino-2-[4-[2-(dimethylamino)ethyl-methylamino]anilino]-5-ethynyl-8-methylpyrido[2,3-d]pyrimidin-7-one

C27H29N7O — CID 171546808

IUPAC6-anilino-2-[4-[2-(dimethylamino)ethyl-methylamino]anilino]-5-ethynyl-8-methylpyrido[2,3-d]pyrimidin-7-one
SMILESC#Cc1c(Nc2ccccc2)c(=O)n(C)c2nc(Nc3ccc(N(C)CCN(C)C)cc3)ncc12
InChIInChI=1S/C27H29N7O/c1-6-22-23-18-28-27(30-20-12-14-21(15-13-20)33(4)17-16-32(2)3)31-25(23)34(5)26(35)24(22)29-19-10-8-7-9-11-19/h1,7-15,18,29H,16-17H2,2-5H3,(H,28,30,31)
InChIKeyXJWZEIZQYAQOKO-UHFFFAOYSA-N
MW467.58 g/mol
LogP3.79
Rot. Bonds8

About 6-anilino-2-[4-[2-(dimethylamino)ethyl-methylamino]anilino]-5-ethynyl-8-methylpyrido[2,3-d]pyrimidin-7-one

6-anilino-2-[4-[2-(dimethylamino)ethyl-methylamino]anilino]-5-ethynyl-8-methylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 171546808) has the molecular formula C27H29N7O and a molecular weight of 467.58 g/mol. Its IUPAC name is 6-anilino-2-[4-[2-(dimethylamino)ethyl-methylamino]anilino]-5-ethynyl-8-methylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-anilino-2-[4-[2-(dimethylamino)ethyl-methylamino]anilino]-5-ethynyl-8-methylpyrido[2,3-d]pyrimidin-7-one
PubChem CID171546808
Molecular FormulaC27H29N7O
Molecular Weight467.58 g/mol
Exact Mass467.24
IUPAC Name6-anilino-2-[4-[2-(dimethylamino)ethyl-methylamino]anilino]-5-ethynyl-8-methylpyrido[2,3-d]pyrimidin-7-one
SMILESC#Cc1c(Nc2ccccc2)c(=O)n(C)c2nc(Nc3ccc(N(C)CCN(C)C)cc3)ncc12
InChIInChI=1S/C27H29N7O/c1-6-22-23-18-28-27(30-20-12-14-21(15-13-20)33(4)17-16-32(2)3)31-25(23)34(5)26(35)24(22)29-19-10-8-7-9-11-19/h1,7-15,18,29H,16-17H2,2-5H3,(H,28,30,31)
InChIKeyXJWZEIZQYAQOKO-UHFFFAOYSA-N
XLogP3.79
TPSA78.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.58
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-[2-(dimethylamino)ethyl-methylamino]anilino]-8-phenyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one
CID 171547367
5-ethynyl-6,8-dimethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 171546997
5-ethynyl-8-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-thiophen-2-ylpyrido[2,3-d]pyrimidin-7-one
CID 171547324
6-acetyl-2-[4-[2-(dimethylamino)ethyl-methylamino]anilino]-5-methyl-8-(1-propan-2-ylcyclobutyl)pyrido[2,3-d]pyrimidin-7-one
CID 154967234
5-ethynyl-6-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(pyridin-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one
CID 171547047
2-[2-[4-[2-(dimethylamino)ethyl-methylamino]anilino]pyrimidin-5-yl]-2-naphthalen-1-ylacetamide
CID 175172009
N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-7-oxo-8-phenyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-6-yl]acetamide
CID 171547473
2-anilino-6-(2-chlorophenyl)-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 141354763
2-[4-[2-(dimethylamino)ethyl-methylamino]-3-methylanilino]-8-phenyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one
CID 171546709
3-(2-anilino-6-methyl-7-oxopteridin-8-yl)propanenitrile
CID 3234677
4-N-[2-(dimethylamino)ethyl]-1-N,4-N-dimethylbenzene-1,4-diamine
CID 117029041
2-anilino-8-butylpyrido[2,3-d]pyrimidin-7-one
CID 5330228

Frequently Asked Questions

What is the IUPAC name of 6-anilino-2-[4-[2-(dimethylamino)ethyl-methylamino]anilino]-5-ethynyl-8-methylpyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-anilino-2-[4-[2-(dimethylamino)ethyl-methylamino]anilino]-5-ethynyl-8-methylpyrido[2,3-d]pyrimidin-7-one (CID 171546808) is 6-anilino-2-[4-[2-(dimethylamino)ethyl-methylamino]anilino]-5-ethynyl-8-methylpyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-anilino-2-[4-[2-(dimethylamino)ethyl-methylamino]anilino]-5-ethynyl-8-methylpyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-anilino-2-[4-[2-(dimethylamino)ethyl-methylamino]anilino]-5-ethynyl-8-methylpyrido[2,3-d]pyrimidin-7-one is C#Cc1c(Nc2ccccc2)c(=O)n(C)c2nc(Nc3ccc(N(C)CCN(C)C)cc3)ncc12.
What is the InChIKey of 6-anilino-2-[4-[2-(dimethylamino)ethyl-methylamino]anilino]-5-ethynyl-8-methylpyrido[2,3-d]pyrimidin-7-one?
The InChIKey is XJWZEIZQYAQOKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O/c1-6-22-23-18-28-27(30-20-12-14-21(15-13-20)33(4)17-16-32(2)3)31-25(23)34(5)26(35)24(22)29-19-10-8-7-9-11-19/h1,7-15,18,29H,16-17H2,2-5H3,(H,28,30,31).
What are the key properties of 6-anilino-2-[4-[2-(dimethylamino)ethyl-methylamino]anilino]-5-ethynyl-8-methylpyrido[2,3-d]pyrimidin-7-one?
6-anilino-2-[4-[2-(dimethylamino)ethyl-methylamino]anilino]-5-ethynyl-8-methylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 467.58 g/mol, XLogP of 3.79, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-anilino-2-[4-[2-(dimethylamino)ethyl-methylamino]anilino]-5-ethynyl-8-methylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 171546808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).